(6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

C19H13N3OS — CID 921151

IUPAC(6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccccc2)\C(=O)N=C2SC=C(c3ccccc3)N2\1
InChIInChI=1S/C19H13N3OS/c20-17-15(11-13-7-3-1-4-8-13)18(23)21-19-22(17)16(12-24-19)14-9-5-2-6-10-14/h1-12,20H/b15-11-,20-17+
InChIKeyKOAGZKIYOPDLTC-CRXBRMBISA-N
MW331.40 g/mol
LogP3.99
Rot. Bonds2

About (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one

(6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (PubChem CID 921151) has the molecular formula C19H13N3OS and a molecular weight of 331.40 g/mol. Its IUPAC name is (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name(6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
PubChem CID921151
Molecular FormulaC19H13N3OS
Molecular Weight331.40 g/mol
Exact Mass331.08
IUPAC Name(6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
SMILES[H]/N=C1C(=C\c2ccccc2)\C(=O)N=C2SC=C(c3ccccc3)N2\1
InChIInChI=1S/C19H13N3OS/c20-17-15(11-13-7-3-1-4-8-13)18(23)21-19-22(17)16(12-24-19)14-9-5-2-6-10-14/h1-12,20H/b15-11-,20-17+
InChIKeyKOAGZKIYOPDLTC-CRXBRMBISA-N
XLogP3.99
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-imino-6-[[4-(3-phenoxypropoxy)phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4271769
5-imino-6-(naphthalen-1-ylmethylidene)-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1022161
6-[[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3491261
5-imino-6-[[3-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 3816677
(6Z)-5-imino-6-[(4-oxochromen-3-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46258238
(6Z)-6-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1388711
5-imino-6-[(5-nitrofuran-2-yl)methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 1334065
6-[(2,5-dimethoxyphenyl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 4887582
2-[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
CID 3472770
(6Z)-5-imino-6-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 46253106
[4-[(5-imino-7-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 3816685
6-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one
CID 5135271

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The IUPAC name of (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one (CID 921151) is (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one.
What is the SMILES notation for (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The canonical SMILES for (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccccc2)\C(=O)N=C2SC=C(c3ccccc3)N2\1.
What is the InChIKey of (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
The InChIKey is KOAGZKIYOPDLTC-CRXBRMBISA-N. The full InChI is InChI=1S/C19H13N3OS/c20-17-15(11-13-7-3-1-4-8-13)18(23)21-19-22(17)16(12-24-19)14-9-5-2-6-10-14/h1-12,20H/b15-11-,20-17+.
What are the key properties of (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one?
(6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 331.40 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-benzylidene-5-imino-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 921151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).